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@t-young31 t-young31 released this 06 Apr 09:41
· 161 commits to master since this release
v1.0.2
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Learn about vigilant mode.

Adds default ECPs to Gaussian and NWChem calculations
Adds atomic number and atomic symbol attributes to an Atom
Adds a check for molecule initialisation with an odd number of electrons and but no unpaired electrons
Improves NWChem output monitoring
Improves keyword setting for WF and DFT methods
Modifies default ORCA auxiliary basis sets

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